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fix triclinic rounding bug for lib interface as well

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Steve Plimpton
2018-10-19 15:27:38 -06:00
parent 15de09683e
commit 8cd70f7d78
1 changed files with 6 additions and 0 deletions
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6
src/domain.cpp
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@ -1623,8 +1623,14 @@ int Domain::ownatom(int /*id*/, double *x, imageint *image, int shrinkexceed)
if (image) remap(x,*image);
else remap(x);
// if triclinic, convert to lamda coords (0-1)
// for periodic dims, resulting coord must satisfy 0.0 <= coord < 1.0
if (triclinic) {
x2lamda(x,lamda);
if (xperiodic && (lamda[0] < 0.0 || lamda[0] >= 1.0)) lamda[0] = 0.0;
if (yperiodic && (lamda[1] < 0.0 || lamda[1] >= 1.0)) lamda[1] = 0.0;
if (zperiodic && (lamda[2] < 0.0 || lamda[2] >= 1.0)) lamda[2] = 0.0;
coord = lamda;
} else coord = x;